ethyl 2-[6-nitro-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C15H14N6O5S — CID 43941219

About ethyl 2-[6-nitro-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-nitro-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941219) has the molecular formula C15H14N6O5S and a molecular weight of 390.38 g/mol. Its IUPAC name is ethyl 2-[6-nitro-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-nitro-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43941219
• Molecular Formula: C15H14N6O5S
• Molecular Weight: 390.38 g/mol
• Exact Mass: 390.07
• IUPAC Name: ethyl 2-[6-nitro-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)Cn2cncn2)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C15H14N6O5S/c1-2-26-14(23)7-20-11-4-3-10(21(24)25)5-12(11)27-15(20)18-13(22)6-19-9-16-8-17-19/h3-5,8-9H,2,6-7H2,1H3/b18-15-
• InChIKey: GAOUUWHVPHUYNN-SDXDJHTJSA-N
• XLogP: 0.89
• TPSA: 134.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.38
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-nitro-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[6-nitro-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43941219) is ethyl 2-[6-nitro-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[6-nitro-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[6-nitro-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cn2cncn2)sc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of ethyl 2-[6-nitro-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is GAOUUWHVPHUYNN-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H14N6O5S/c1-2-26-14(23)7-20-11-4-3-10(21(24)25)5-12(11)27-15(20)18-13(22)6-19-9-16-8-17-19/h3-5,8-9H,2,6-7H2,1H3/b18-15-.

What are the key properties of ethyl 2-[6-nitro-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[6-nitro-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 390.38 g/mol, XLogP of 0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-nitro-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).